CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189176 (103425)

Formula C₁₆H₃₀O

MW 238.41

InChIKey LUAPUTBPWOADRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.99619

PM7_Total_Energy_ev -2666.81702

PM7_Electronic_Energy_ev -18088.05041

PM7_Dipole_Debye 3.2717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 351.99

PM7_COSMO_Volue_cubic_ang 362.83

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 10.456

PM7_Global_Hardness_ev 5.228

PM7_Global_Softness_ev 0.19127773527161437

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.307

PM7_Electrophilicity_ev 1.8642143267023719

OPENEYE_Name (~{Z})-hexadec-10-en-2-one

SMILES C(=CCCCCCCCC(=O)C)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)C

InChI 1/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h7-8H,3-6,9-15H2,1-2H3

InChI_3D 1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h7-8H,3-6,9-15H2,1-2H3/b8-7-

AuxInfo 1/0/N:5,4,9,13,10,6,1,2,7,11,14,16,15,12,8,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;3.5,-7.7942,0;3,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;3.433,-8.9103,0;2.567,-8.4103,0;2.75,-9.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI189176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	LUAPUTBPWOADRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.99619
PM7_Total_Energy_ev	-2666.81702
PM7_Electronic_Energy_ev	-18088.05041
PM7_Dipole_Debye	3.2717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	351.99
PM7_COSMO_Volue_cubic_ang	362.83
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	10.456
PM7_Global_Hardness_ev	5.228
PM7_Global_Softness_ev	0.19127773527161437
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.307
PM7_Electrophilicity_ev	1.8642143267023719
OPENEYE_Name	(~{Z})-hexadec-10-en-2-one
SMILES	C(=CCCCCCCCC(=O)C)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)C
InChI	1/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h7-8H,3-6,9-15H2,1-2H3
InChI_3D	1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h7-8H,3-6,9-15H2,1-2H3/b8-7-
AuxInfo	1/0/N:5,4,9,13,10,6,1,2,7,11,14,16,15,12,8,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;3.5,-7.7942,0;3,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;3.433,-8.9103,0;2.567,-8.4103,0;2.75,-9.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI189176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189176.sdf